# generated using pymatgen data_GeW48S95 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.14455100 _cell_length_b 22.10622300 _cell_length_c 14.20054100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeW48S95 _chemical_formula_sum 'Ge1 W48 S95' _cell_volume 6009.86369232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge1 1 0.083333 0.791697 0.393723 1 W W2 1 -0.006332 0.746779 0.497316 1 W W3 1 0.083333 0.881470 0.497234 1 W W4 1 -0.000363 0.499355 0.499942 1 W W5 1 0.083333 0.624125 0.498317 1 W W6 1 0.172997 0.746780 0.497316 1 W W7 1 0.250752 0.875482 0.498350 1 W W8 1 -0.000083 0.250323 0.500626 1 W W9 1 0.083333 0.374896 0.500430 1 W W10 1 0.167030 0.499355 0.499942 1 W W11 1 0.250808 0.623589 0.499891 1 W W12 1 0.334976 0.749993 0.500005 1 W W13 1 0.417336 0.875113 0.500097 1 W W14 1 -0.000903 0.001421 0.499850 1 W W15 1 0.083333 0.125856 0.500417 1 W W16 1 0.166750 0.250323 0.500626 1 W W17 1 0.250194 0.374876 0.500444 1 W W18 1 0.333841 0.499300 0.500373 1 W W19 1 0.417287 0.624499 0.500569 1 W W20 1 0.500519 0.749878 0.500740 1 W W21 1 0.583334 0.875113 0.500688 1 W W22 1 0.167570 0.001421 0.499851 1 W W23 1 0.250398 0.125775 0.500402 1 W W24 1 0.333550 0.250190 0.500414 1 W W25 1 0.416889 0.374753 0.500308 1 W W26 1 0.500185 0.499640 0.500601 1 W W27 1 0.583333 0.624624 0.500961 1 W W28 1 0.666148 0.749878 0.500740 1 W W29 1 0.749331 0.875114 0.500097 1 W W30 1 0.333752 0.000686 0.499947 1 W W31 1 0.416844 0.125238 0.500317 1 W W32 1 0.500118 0.249973 0.500099 1 W W33 1 0.583333 0.374759 0.500183 1 W W34 1 0.666482 0.499641 0.500601 1 W W35 1 0.749380 0.624499 0.500569 1 W W36 1 0.831691 0.749993 0.500005 1 W W37 1 0.915915 0.875482 0.498350 1 W W38 1 0.500165 0.000210 0.500410 1 W W39 1 0.583334 0.125093 0.500239 1 W W40 1 0.666548 0.249973 0.500099 1 W W41 1 0.749777 0.374753 0.500309 1 W W42 1 0.832826 0.499300 0.500373 1 W W43 1 0.915858 0.623589 0.499891 1 W W44 1 0.666502 0.000210 0.500410 1 W W45 1 0.749822 0.125238 0.500316 1 W W46 1 0.833117 0.250190 0.500414 1 W W47 1 0.916472 0.374877 0.500445 1 W W48 1 0.832915 0.000687 0.499946 1 W W49 1 0.916269 0.125775 0.500402 1 S S50 1 0.168728 0.919415 0.387211 1 S S51 1 0.083333 0.540341 0.388826 1 S S52 1 0.168275 0.663752 0.387235 1 S S53 1 0.253630 0.791910 0.387314 1 S S54 1 0.334547 0.917378 0.388895 1 S S55 1 0.083333 0.291734 0.389709 1 S S56 1 0.166784 0.416135 0.389342 1 S S57 1 0.250786 0.540405 0.389136 1 S S58 1 0.334505 0.665996 0.389553 1 S S59 1 0.418097 0.791669 0.389338 1 S S60 1 0.500447 0.916920 0.389503 1 S S61 1 0.083333 0.043008 0.389437 1 S S62 1 0.166830 0.167307 0.389652 1 S S63 1 0.250117 0.291719 0.389644 1 S S64 1 0.333619 0.416199 0.389418 1 S S65 1 0.417126 0.541206 0.389653 1 S S66 1 0.500469 0.666394 0.389960 1 S S67 1 0.583334 0.791726 0.389820 1 S S68 1 0.666220 0.916920 0.389503 1 S S69 1 0.250787 0.042969 0.389140 1 S S70 1 0.333679 0.167117 0.389445 1 S S71 1 0.416785 0.291622 0.389325 1 S S72 1 0.500093 0.416504 0.389450 1 S S73 1 0.583333 0.541428 0.389879 1 S S74 1 0.666197 0.666394 0.389959 1 S S75 1 0.748570 0.791670 0.389338 1 S S76 1 0.832119 0.917378 0.388895 1 S S77 1 0.417157 0.042048 0.389308 1 S S78 1 0.500080 0.166697 0.389308 1 S S79 1 0.583333 0.291580 0.389142 1 S S80 1 0.666574 0.416504 0.389450 1 S S81 1 0.749541 0.541206 0.389653 1 S S82 1 0.832161 0.665997 0.389553 1 S S83 1 0.913037 0.791910 0.387314 1 S S84 1 -0.002061 0.919415 0.387211 1 S S85 1 0.583334 0.041787 0.389471 1 S S86 1 0.666587 0.166697 0.389309 1 S S87 1 0.749882 0.291622 0.389326 1 S S88 1 0.833048 0.416199 0.389419 1 S S89 1 0.915880 0.540405 0.389136 1 S S90 1 -0.001608 0.663751 0.387235 1 S S91 1 0.749510 0.042048 0.389308 1 S S92 1 0.832987 0.167116 0.389445 1 S S93 1 0.916550 0.291719 0.389645 1 S S94 1 -0.000117 0.416135 0.389342 1 S S95 1 0.915880 0.042969 0.389141 1 S S96 1 -0.000164 0.167307 0.389652 1 S S97 1 0.083332 0.791701 0.598544 1 S S98 1 0.167925 0.917814 0.610047 1 S S99 1 0.083334 0.541437 0.609965 1 S S100 1 0.167025 0.665101 0.610082 1 S S101 1 0.251572 0.792170 0.610086 1 S S102 1 0.333405 0.916883 0.610018 1 S S103 1 0.083334 0.291854 0.611494 1 S S104 1 0.166757 0.416490 0.611219 1 S S105 1 0.250403 0.540775 0.611006 1 S S106 1 0.333785 0.666286 0.610733 1 S S107 1 0.417382 0.791833 0.611218 1 S S108 1 0.500065 0.916909 0.611371 1 S S109 1 0.083333 0.042377 0.610629 1 S S110 1 0.166832 0.167122 0.611399 1 S S111 1 0.250223 0.291774 0.611403 1 S S112 1 0.333672 0.416208 0.611351 1 S S113 1 0.416933 0.541181 0.611443 1 S S114 1 0.500171 0.666430 0.611692 1 S S115 1 0.583334 0.791783 0.611769 1 S S116 1 0.666602 0.916909 0.611371 1 S S117 1 0.250595 0.042469 0.611008 1 S S118 1 0.333730 0.167061 0.611357 1 S S119 1 0.416982 0.291573 0.611159 1 S S120 1 0.500154 0.416282 0.611227 1 S S121 1 0.583333 0.541204 0.611674 1 S S122 1 0.666496 0.666430 0.611692 1 S S123 1 0.749285 0.791833 0.611218 1 S S124 1 0.833262 0.916883 0.610018 1 S S125 1 0.416840 0.041924 0.611170 1 S S126 1 0.500136 0.166787 0.611072 1 S S127 1 0.583333 0.291525 0.610975 1 S S128 1 0.666512 0.416282 0.611227 1 S S129 1 0.749734 0.541181 0.611443 1 S S130 1 0.832881 0.666285 0.610733 1 S S131 1 0.915095 0.792170 0.610086 1 S S132 1 -0.001258 0.917815 0.610046 1 S S133 1 0.583333 0.041895 0.611282 1 S S134 1 0.666531 0.166787 0.611072 1 S S135 1 0.749684 0.291572 0.611160 1 S S136 1 0.832993 0.416208 0.611352 1 S S137 1 0.916263 0.540775 0.611005 1 S S138 1 -0.000359 0.665100 0.610083 1 S S139 1 0.749827 0.041925 0.611170 1 S S140 1 0.832938 0.167061 0.611356 1 S S141 1 0.916443 0.291774 0.611403 1 S S142 1 -0.000090 0.416491 0.611219 1 S S143 1 0.916072 0.042469 0.611008 1 S S144 1 -0.000165 0.167123 0.611399 1